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	hartrees
Energy at 0K	-268.064063
Energy at 298.15K	-268.072282
HF Energy	-267.821214
Nuclear repulsion energy	194.207789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3003	20.34
2	A	3060	2905	9.10
3	A	3054	2899	120.60
4	A	1604	1523	6.79
5	A	1565	1485	2.81
6	A	1414	1342	10.99
7	A	1277	1212	7.76
8	A	1232	1169	52.13
9	A	1182	1122	26.84
10	A	1157	1099	147.36
11	A	980	930	1.53
12	A	970	921	7.76
13	A	734	697	0.65
14	A	278	264	0.70
15	B	3169	3008	39.45
16	B	3101	2943	78.22
17	B	3065	2910	74.45
18	B	1559	1480	0.91
19	B	1463	1389	12.82
20	B	1369	1300	0.04
21	B	1248	1184	3.00
22	B	1175	1116	17.33
23	B	1091	1035	36.42
24	B	974	924	51.91
25	B	921	875	30.85
26	B	651	618	4.47
27	B	24	23	18.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.204
C2	-0.284	0.709	-0.945
C3	0.284	-0.709	-0.945
O4	0.000	1.147	0.377
O5	0.000	-1.147	0.377
H6	0.896	0.040	1.837
H7	-0.896	-0.040	1.837
H8	-1.365	0.703	-1.145
H9	1.365	-0.703	-1.145
H10	-0.208	-1.387	-1.646
H11	0.208	1.387	-1.646

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2805	2.2805	1.4139	1.4139	1.0984	1.0984	2.8060	2.8060	3.1758	3.1758
C2	2.2805		1.5280	1.4207	2.2959	3.0953	2.9457	1.0990	2.1801	2.2112	1.0917
C3	2.2805	1.5280		2.2959	1.4207	2.9457	3.0953	2.1801	1.0990	1.0917	2.2112
O4	1.4139	1.4207	2.2959		2.2933	2.0399	2.0847	2.0915	2.7566	3.2481	2.0470
O5	1.4139	2.2959	1.4207	2.2933		2.0847	2.0399	2.7566	2.0915	2.0470	3.2481
H6	1.0984	3.0953	2.9457	2.0399	2.0847		1.7948	3.8007	3.1089	3.9225	3.7971
H7	1.0984	2.9457	3.0953	2.0847	2.0399	1.7948		3.1089	3.8007	3.7971	3.9225
H8	2.8060	1.0990	2.1801	2.0915	2.7566	3.8007	3.1089		3.0703	2.4405	1.7861
H9	2.8060	2.1801	1.0990	2.7566	2.0915	3.1089	3.8007	3.0703		1.7861	2.4405
H10	3.1758	2.2112	1.0917	3.2481	2.0470	3.9225	3.7971	2.4405	1.7861		2.8041
H11	3.1758	1.0917	2.2112	2.0470	3.2481	3.7971	3.9225	1.7861	2.4405	2.8041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	107.127	C1	O5	C3	107.127
C2	C3	O5	102.210	C2	C3	H9	111.123
C2	C3	H10	114.115	C3	C2	O4	102.210
C3	C2	H8	111.123	C3	C2	H11	114.115
O4	C1	O5	108.383	O4	C1	H6	107.914
O4	C1	H7	111.542	O4	C2	H8	111.575
O4	C2	H11	108.421	O5	C1	H6	111.542
O5	C1	H7	107.914	O5	C3	H9	111.575
O5	C3	H10	108.421	H6	C1	H7	109.570
H8	C2	H11	109.235	H9	C3	H10	109.235

All results from a given calculation for C₃H₆O₂ (1,3-Dioxolane)

using model chemistry: B2PLYP/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.255
2	C	-0.039
3	C	-0.039
4	O	-0.555
5	O	-0.555
6	H	0.148
7	H	0.148
8	H	0.152
9	H	0.152
10	H	0.166
11	H	0.166

	x	y	z
x	4.973	-0.051	0.000
y	-0.051	4.795	0.000
z	0.000	0.000	6.301

<r²>	93.273
(<r²>)^1/2	9.658

All results from a given calculation for C3H6O2 (1,3-Dioxolane)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₃H₆O₂ (1,3-Dioxolane)